diff --git a/CITATION.cff b/CITATION.cff index aab17b5cb7bdd0b1dd63077b35c4efdfe5ffb119..57901ec4d54af12eb5104393bcdd355f26ddd136 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -3,7 +3,7 @@ message: If you use this software, please cite it using these metadata. type: software title: ChemTraYzer abstract: Reaction models from molecular dynamics simulations. -version: 3.0.0b1 +version: 3.0.0b2 keywords: - molecular dynamics - reaction mechanism diff --git a/codemeta.json b/codemeta.json index e44596463301b28426853a2eada37115a12294ca..fe49cc6d997c26cbba9d0b43315f5d317614485c 100644 --- a/codemeta.json +++ b/codemeta.json @@ -46,7 +46,7 @@ ], "name": "ChemTraYzer", "description": "Reaction models from molecular dynamics simulations.", - "version": "3.0.0b1", + "version": "3.0.0b2", "keywords": [ "molecular dynamics", "reaction mechanism", @@ -78,4 +78,4 @@ "email": "chemtrayzer@ltt.rwth-aachen.de" } ] -} +} \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index 83c28aabd72a4b83db31c9af521c031deebcd349..d46508c1fa2f3dbc3de09dcce06bdcd9779e2595 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ classifiers = [ ############################################################################### name = "ChemTraYzer" description = "Reaction models from molecular dynamics simulations." -version = "3.0.0b1" +version = "3.0.0b2" keywords = ["molecular dynamics", "reaction mechanism", "chemistry", "reaction mechanism generation", "quantum mechanics", "automated workflows", "reaction network", "reaction kinetics"] [[project.maintainers]] name = "The ChemTraYzer Authors" diff --git a/somesy.toml b/somesy.toml index 972f85d39464f68819907a6d90adcb58a10aea93..67c82bce7204e9038005c2d82dc049414dfd3e14 100644 --- a/somesy.toml +++ b/somesy.toml @@ -1,7 +1,7 @@ [project] name = "ChemTraYzer" -version = "3.0.0b1" +version = "3.0.0b2" description = "Reaction models from molecular dynamics simulations." keywords = ["molecular dynamics", "reaction mechanism", "chemistry", "reaction mechanism generation", "quantum mechanics", "automated workflows", "reaction network", "reaction kinetics"] # TODO: get permalink for homepage @@ -25,7 +25,6 @@ maintainer = true [[project.people]] given-names = "Ilias" family-names = "Chair" -email = "ilias@example.org" author = true # [[project.people]] @@ -41,14 +40,12 @@ author = true [[project.people]] given-names = "Wassja" family-names = "Kopp" -email = "wassja.kopp@example.org" orcid = "https://orcid.org/0000-0001-8147-3464" author = true [[project.people]] given-names = "Kai" family-names = "Leonhard" -email = "kai.leonhard@example.org" author = true orcid = "https://orcid.org/0000-0001-6231-6957" # contribution = """\ @@ -64,14 +61,12 @@ orcid = "https://orcid.org/0000-0001-6231-6957" [[project.people]] given-names = "Felix" family-names = "Schmalz" -email = "felix.schmalz@example.org" orcid = "https://orcid.org/0000-0001-9032-628X" author = true [[project.people]] given-names = "Florian" family-names = "Solbach" -email = "florian.solbach@example.org" orcid = "https://orcid.org/0000-0003-1923-3747" author = true # is a full author of the project (i.e. in citation.cff) # contribution = """maintenance, """ @@ -79,7 +74,6 @@ author = true # is a full author of the project (i.e. in citation.cff) [[project.people]] given-names = "Maxim" family-names = "Papusha" -email = "maxim.papusha@example.org" orcid = "https://orcid.org/0009-0000-8580-4777" author = true diff --git a/src/chemtrayzer/ui/cli.py b/src/chemtrayzer/ui/cli.py index cdad86e5bdffc1462eebce95b5b9f88d89211965..078c8dfaa76706250eea8e5975b09ac0e7297c0a 100644 --- a/src/chemtrayzer/ui/cli.py +++ b/src/chemtrayzer/ui/cli.py @@ -10,11 +10,6 @@ from argparse import ArgumentParser, Namespace import sys from chemtrayzer.engine.cmdtools import CommandLineInterface -<<<<<<< HEAD -from chemtrayzer.engine.testing import BatchCLI -from chemtrayzer.reaction_sampling.reaction_sampling_investigation import AnalyzeTrajCLI, RunMDCLI - -======= from chemtrayzer.reaction_sampling.reaction_sampling_investigation import AnalyzeTrajCLI, RunMDCLI # to enable the test command, we need to ensure that pytest is installed @@ -26,8 +21,6 @@ else: _pytest = True from chemtrayzer.engine.testing import BatchCLI ->>>>>>> release-3.0.0b0 - class Command(ABC): '''Abstract base class for commands that can be called with the chemtrayzer command''' @@ -76,22 +69,14 @@ def hello_world(args: Namespace): # Each subcommand has its own parser, function and name. The name and function # have to be registered here while the parser will be created automatically. _COMMANDS = { -<<<<<<< HEAD - 'test': BatchCLI, -======= ->>>>>>> release-3.0.0b0 'analyze': AnalyzeTrajCLI, 'runmd': RunMDCLI, 'hello': hello_world, } -<<<<<<< HEAD -======= if _pytest: _COMMANDS['test'] = BatchCLI ->>>>>>> release-3.0.0b0 - def main(): '''main function that is called with the chemtrayzer command''' # set up basic parser